2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol

C28H28F2N2O6 — CID 73332406

IUPAC2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)c1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H](CO)[C@H]5O)nc4c3F)cc2)cc1
InChIInChI=1S/C28H28F2N2O6/c1-28(13-34,14-35)18-8-6-16(7-9-18)15-2-4-17(5-3-15)23-19(29)10-20-25(24(23)30)32-27(31-20)38-22-12-37-21(11-33)26(22)36/h2-10,21-22,26,33-36H,11-14H2,1H3,(H,31,32)/t21-,22-,26-/m1/s1
InChIKeyQOOTVAAPCWYMGI-XLGIIRLISA-N
MW526.54 g/mol
LogP2.92
Rot. Bonds8

About 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol

2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol (PubChem CID 73332406) has the molecular formula C28H28F2N2O6 and a molecular weight of 526.54 g/mol. Its IUPAC name is 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol
PubChem CID73332406
Molecular FormulaC28H28F2N2O6
Molecular Weight526.54 g/mol
Exact Mass526.19
IUPAC Name2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol
SMILESCC(CO)(CO)c1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H](CO)[C@H]5O)nc4c3F)cc2)cc1
InChIInChI=1S/C28H28F2N2O6/c1-28(13-34,14-35)18-8-6-16(7-9-18)15-2-4-17(5-3-15)23-19(29)10-20-25(24(23)30)32-27(31-20)38-22-12-37-21(11-33)26(22)36/h2-10,21-22,26,33-36H,11-14H2,1H3,(H,31,32)/t21-,22-,26-/m1/s1
InChIKeyQOOTVAAPCWYMGI-XLGIIRLISA-N
XLogP2.92
TPSA128.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol (CID 73332406) is 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol is CC(CO)(CO)c1ccc(-c2ccc(-c3c(F)cc4[nH]c(O[C@@H]5CO[C@H](CO)[C@H]5O)nc4c3F)cc2)cc1.
What is the InChIKey of 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol?
The InChIKey is QOOTVAAPCWYMGI-XLGIIRLISA-N. The full InChI is InChI=1S/C28H28F2N2O6/c1-28(13-34,14-35)18-8-6-16(7-9-18)15-2-4-17(5-3-15)23-19(29)10-20-25(24(23)30)32-27(31-20)38-22-12-37-21(11-33)26(22)36/h2-10,21-22,26,33-36H,11-14H2,1H3,(H,31,32)/t21-,22-,26-/m1/s1.
What are the key properties of 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol?
2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol has a molecular weight of 526.54 g/mol, XLogP of 2.92, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4,6-difluoro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 73332406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).